4,5-dimethyl-6-[4-(pyridin-3-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 502250
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(c(c(ncn1)C)C)N1CCN(CC1)c1cnccc1
• Canonical SMILES: Cc1ncnc(c1C)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C15H19N5/c1-12-13(2)17-11-18-15(12)20-8-6-19(7-9-20)14-4-3-5-16-10-14/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: AHVVZFPAKVEYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(pyridin-3-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[4-(pyridin-3-yl)piperazin-1-yl]pyrimidine
• 别名: 4,5-dimethyl-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1689337
• LogD (pH = 7.4): 1.901445
• Log P: 1.9175957
• 摩尔折射率: 81.4888 cm^3
• 极化性: 29.674196 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.65
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2